(2S)-3-phenyl-2-(propylcarbamoylamino)propanoic acid

C13H18N2O3 — CID 2016664

IUPAC(2S)-3-phenyl-2-(propylcarbamoylamino)propanoic acid
SMILESCCCNC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H18N2O3/c1-2-8-14-13(18)15-11(12(16)17)9-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,16,17)(H2,14,15,18)/t11-/m0/s1
InChIKeyDJYYEGQGCTVFCB-NSHDSACASA-N
MW250.30 g/mol
LogP1.39
Rot. Bonds6

About (2S)-3-phenyl-2-(propylcarbamoylamino)propanoic acid

(2S)-3-phenyl-2-(propylcarbamoylamino)propanoic acid (PubChem CID 2016664) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is (2S)-3-phenyl-2-(propylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-phenyl-2-(propylcarbamoylamino)propanoic acid
PubChem CID2016664
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name(2S)-3-phenyl-2-(propylcarbamoylamino)propanoic acid
SMILESCCCNC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H18N2O3/c1-2-8-14-13(18)15-11(12(16)17)9-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,16,17)(H2,14,15,18)/t11-/m0/s1
InChIKeyDJYYEGQGCTVFCB-NSHDSACASA-N
XLogP1.39
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(hexylcarbamoylamino)-3-phenylpropanoic acid
CID 7003826
(2S)-3-phenyl-2-(propylcarbamoylamino)propanoate
CID 2016663
(2S)-2-(2-acetamidoethylcarbamoylamino)-3-phenylpropanoic acid
CID 61201697
2-[2-[2-(butylamino)ethylamino]ethylcarbamoylamino]-3-phenylpropanoic acid
CID 141392105
2-(3,3-dimethylbutylcarbamoylamino)-3-phenylpropanoic acid
CID 61481285
(2S)-2-(3-methoxypropylcarbamoylamino)-3-phenylpropanoic acid
CID 2001021
(2R)-2-(3-methylsulfinylpropylcarbamoylamino)-3-phenylpropanoic acid
CID 104902504
2-(2-methylpropylcarbamoylamino)-3-phenylpropanoic acid
CID 4019220
(2S)-2-(dodecylcarbamoylamino)-N-[6-[[(2S)-2-(dodecylcarbamoylamino)-3-phenylpropanoyl]amino]hexyl]-3-phenylpropanamide
CID 102449042
3-phenyl-2-(2-sulfamoylethylcarbamoylamino)propanoic acid
CID 61201501
2-(2,2-difluoroethylcarbamoylamino)-3-phenylpropanoic acid
CID 112703481
2-(hexan-2-ylcarbamoylamino)-3-phenylpropanoic acid
CID 62201005

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-(propylcarbamoylamino)propanoic acid?
The IUPAC name of (2S)-3-phenyl-2-(propylcarbamoylamino)propanoic acid (CID 2016664) is (2S)-3-phenyl-2-(propylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-phenyl-2-(propylcarbamoylamino)propanoic acid?
The canonical SMILES for (2S)-3-phenyl-2-(propylcarbamoylamino)propanoic acid is CCCNC(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-3-phenyl-2-(propylcarbamoylamino)propanoic acid?
The InChIKey is DJYYEGQGCTVFCB-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N2O3/c1-2-8-14-13(18)15-11(12(16)17)9-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,16,17)(H2,14,15,18)/t11-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-(propylcarbamoylamino)propanoic acid?
(2S)-3-phenyl-2-(propylcarbamoylamino)propanoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.39, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-(propylcarbamoylamino)propanoic acid is sourced from PubChem (CID 2016664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).